5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide

C13H11BrN2O3S2 — CID 90524932

IUPAC5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
SMILESO=C1NCCc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc21
InChIInChI=1S/C13H11BrN2O3S2/c14-11-3-4-12(20-11)21(18,19)16-9-2-1-8-5-6-15-13(17)10(8)7-9/h1-4,7,16H,5-6H2,(H,15,17)
InChIKeySZFCVMAPIGAZHF-UHFFFAOYSA-N
MW387.28 g/mol
LogP2.60
Rot. Bonds3

About 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide

5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide (PubChem CID 90524932) has the molecular formula C13H11BrN2O3S2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
PubChem CID90524932
Molecular FormulaC13H11BrN2O3S2
Molecular Weight387.28 g/mol
Exact Mass385.94
IUPAC Name5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
SMILESO=C1NCCc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc21
InChIInChI=1S/C13H11BrN2O3S2/c14-11-3-4-12(20-11)21(18,19)16-9-2-1-8-5-6-15-13(17)10(8)7-9/h1-4,7,16H,5-6H2,(H,15,17)
InChIKeySZFCVMAPIGAZHF-UHFFFAOYSA-N
XLogP2.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide (CID 90524932) is 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide is O=C1NCCc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc21.
What is the InChIKey of 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The InChIKey is SZFCVMAPIGAZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S2/c14-11-3-4-12(20-11)21(18,19)16-9-2-1-8-5-6-15-13(17)10(8)7-9/h1-4,7,16H,5-6H2,(H,15,17).
What are the key properties of 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide has a molecular weight of 387.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 90524932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).